Dear Jiabao,
regarding the first error, it is self-explaining what happens from the
error-message that you get: You have to use LDA to compute the Raman
cross-section, GGA (PBE is a flavor of GGA) is not implemented. You can
find LDA-pseudos here: http://theossrv1.epfl.ch/Main/Pseudopotentials,
look for the "pz" in the name.
For the second error, please consider the documentation of the
phonon-code:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html#idm63
You can't set epsil to true in a metallic system. Analyze the
occupations in your system, and if you have a sufficient band-gap, turn
off the smearing for the SCF, and use this new calculation for computing
the dielectric constant. Also here, you're using PBE for a Raman
computation, you'd need to switch to LDA.
Best regards,
Leonid Kahle
On 01/11/2018 07:48 AM, jibiaoli wrote:
Dear All,
I am using NCPP available online to calculate Raman spectra for ZnS
and ZnO, but the two different errors appeared respectively for the
two crystals. Are they highly dependent on crystal structure? How
should I modify the inputs and make them working ? Can anyone provide
me a working example for Raman spectra?
Error message for ZnS
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 4
from phq_setup : error # 1
third order derivatives not implemented with GGA
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error message for ZnO
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from phq_readin : error # 1
no elec. field with metals
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Jibiao Li
Yangtze Normal University, China
phonon calculation for ZnS
& inputph
tr2_ph=1.0d-12,
prefix='ZnS',
outdir='./',
amass(1)=32.066,
amass(2)=65.409,
epsil=.true.,
lraman=.true.,
trans=.true.,
fildyn='ZnS_IR.dynG',
fildrho='ZnS_IR.drho',
/
0.0 0.0 0.0
&CONTROL
calculation = 'scf',
prefix = 'ZnS',
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = "/home/bmllzr/codes/pseudo/",
etot_conv_thr = 1.0d-5 ,
forc_conv_thr = 1.0d-4 ,
tstress = .true. ,
tprnfor = .true. ,
nstep = 100 ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 7.1928551712,
celldm(3) = 1.6400783135,
nat=4,
ntyp=2,
ecutwfc=80,
/
&ELECTRONS
conv_thr = 1.D-12,
/
ATOMIC_SPECIES
S 32.066 S.pbe-hgh.UPF
Zn 65.409 Zn.pbe-d-hgh.UPF
ATOMIC_POSITIONS crystal
S 0.333333333 0.666666667 0.374653315
S -0.333333333 -0.666666667 0.874653315
Zn 0.333333333 0.666666667 0.000346685
Zn -0.333333333 -0.666666667 0.500346685
K_POINTS automatic
6 6 6 0 0 0
________________________________________________________________________________________
Normal modes for Wurtzite
&inputph
tr2_ph=1.0d-14,
prefix='ZNO',
outdir='./',
amass(1)=65.409,
amass(2)=15.999,
epsil=.true.,
lraman=.true.
trans=.true.,
asr=.true.
fildyn='dmat.zno'
/
0.0 0.0 0.0
&CONTROL
calculation = "scf",
prefix = "ZNO",
pseudo_dir = "/home/bmllzr/codes/pseudo/",
outdir = "./",
/
&SYSTEM
ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02,
ecutwfc =80.0, !better 140
/
&ELECTRONS
mixing_mode='plain'
mixing_beta = 0.5,
startingwfc='random',
conv_thr = 1.0d-8
/
CELL_PARAMETERS alat
1.55820896 0.00000000 0.00000000
0.00000000 0.86602540 -0.50000000
0.00000000 0.00000000 1.00000000
ATOMIC_SPECIES
Zn 65.409 Zn.pbe-d-hgh.UPF
O 15.999 O.pbe-hgh.UPF
ATOMIC_POSITIONS (alat)
Zn 2.010975287 0.487933254 -0.051360548
Zn 1.234717421 0.199473387 0.448322227
O 1.051679030 0.488287222 -0.051814333
O 1.830251369 0.199830262 0.448810714
K_POINTS (automatic)
2 2 2 0 0 0
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